<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
a<p> Calculated binding energies do not include entropy term.</p><p>Predicted relative MM-GBSA free ...
<p>ΔE<sub>ele</sub>: non-bonded electrostatic energy+1,4-electrostatic energy.</p><p>ΔE<sub>vdw</sub...
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
<p>Values are in kcal/mol. Parenthetical values represent standard deviations in the free energies.<...
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
<p>Calculated versus experimental relative binding free energies ΔΔG (kcal/mol) for P1–P14 and C1.</...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>Binding free energy, average binding potential energy, and solvation free energy (kcal/mol) of P1...
<p><sup>a</sup> All energies are in kcal/mol</p><p><sup>b</sup> Standard Errors of mean</p><p><sup>c...
a<p> Calculated binding energies do not include entropy term.</p><p>Predicted relative MM-GBSA free ...
<p>*standard error.</p><p>Binding free energies for three complexes (kcal/mol).</p
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
a<p> Calculated binding energies do not include entropy term.</p><p>Predicted relative MM-GBSA free ...
<p>ΔE<sub>ele</sub>: non-bonded electrostatic energy+1,4-electrostatic energy.</p><p>ΔE<sub>vdw</sub...
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
<p>Values are in kcal/mol. Parenthetical values represent standard deviations in the free energies.<...
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
<p>Calculated versus experimental relative binding free energies ΔΔG (kcal/mol) for P1–P14 and C1.</...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>Binding free energy, average binding potential energy, and solvation free energy (kcal/mol) of P1...
<p><sup>a</sup> All energies are in kcal/mol</p><p><sup>b</sup> Standard Errors of mean</p><p><sup>c...
a<p> Calculated binding energies do not include entropy term.</p><p>Predicted relative MM-GBSA free ...
<p>*standard error.</p><p>Binding free energies for three complexes (kcal/mol).</p
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
a<p> Calculated binding energies do not include entropy term.</p><p>Predicted relative MM-GBSA free ...
<p>ΔE<sub>ele</sub>: non-bonded electrostatic energy+1,4-electrostatic energy.</p><p>ΔE<sub>vdw</sub...
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